methyl 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-methoxybenzoate

C24H29FN2O5 — CID 69297047

IUPACmethyl 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(OCC(=O)N2C[C@@H](C)N(Cc3ccc(F)cc3)C[C@@H]2C)cc1OC
InChIInChI=1S/C24H29FN2O5/c1-16-13-27(17(2)12-26(16)14-18-5-7-19(25)8-6-18)23(28)15-32-20-9-10-21(24(29)31-4)22(11-20)30-3/h5-11,16-17H,12-15H2,1-4H3/t16-,17+/m1/s1
InChIKeyNTXBVOAYTOCNKQ-SJORKVTESA-N
MW444.50 g/mol
LogP3.12
Rot. Bonds7

About methyl 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-methoxybenzoate

methyl 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-methoxybenzoate (PubChem CID 69297047) has the molecular formula C24H29FN2O5 and a molecular weight of 444.50 g/mol. Its IUPAC name is methyl 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-methoxybenzoate
PubChem CID69297047
Molecular FormulaC24H29FN2O5
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Namemethyl 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(OCC(=O)N2C[C@@H](C)N(Cc3ccc(F)cc3)C[C@@H]2C)cc1OC
InChIInChI=1S/C24H29FN2O5/c1-16-13-27(17(2)12-26(16)14-18-5-7-19(25)8-6-18)23(28)15-32-20-9-10-21(24(29)31-4)22(11-20)30-3/h5-11,16-17H,12-15H2,1-4H3/t16-,17+/m1/s1
InChIKeyNTXBVOAYTOCNKQ-SJORKVTESA-N
XLogP3.12
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-methoxybenzoate with MolForge

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Related Compounds

4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-methoxybenzaldehyde
CID 22264317
2-(4-bromo-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 57157068
methyl 5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-methoxybenzoate
CID 69295613
2-(3,4-dimethylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297019
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(7-methoxynaphthalen-2-yl)oxyethanone
CID 69298438
2-(2-acetyl-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69299269
methyl 5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-4-methylbenzoate
CID 69299106
2-(2-bromo-3,5-dimethoxyphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69299058
methyl 5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
CID 69105188
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 54530202
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethanone
CID 22264416
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(3,4,5-trimethylphenoxy)ethanone
CID 69295779

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-methoxybenzoate?
The IUPAC name of methyl 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-methoxybenzoate (CID 69297047) is methyl 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-methoxybenzoate is COC(=O)c1ccc(OCC(=O)N2C[C@@H](C)N(Cc3ccc(F)cc3)C[C@@H]2C)cc1OC.
What is the InChIKey of methyl 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-methoxybenzoate?
The InChIKey is NTXBVOAYTOCNKQ-SJORKVTESA-N. The full InChI is InChI=1S/C24H29FN2O5/c1-16-13-27(17(2)12-26(16)14-18-5-7-19(25)8-6-18)23(28)15-32-20-9-10-21(24(29)31-4)22(11-20)30-3/h5-11,16-17H,12-15H2,1-4H3/t16-,17+/m1/s1.
What are the key properties of methyl 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-methoxybenzoate?
methyl 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-methoxybenzoate has a molecular weight of 444.50 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-methoxybenzoate is sourced from PubChem (CID 69297047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).